N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine

C31H37FN6O4S2 — CID 87361747

About N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine

N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine (PubChem CID 87361747) has the molecular formula C31H37FN6O4S2 and a molecular weight of 640.81 g/mol. Its IUPAC name is N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
• PubChem CID: 87361747
• Molecular Formula: C31H37FN6O4S2
• Molecular Weight: 640.81 g/mol
• Exact Mass: 640.23
• IUPAC Name: N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine
• SMILES: CCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1
• InChI: InChI=1S/C31H37FN6O4S2/c1-5-33-31-37-28(21-16-20(2)17-24(18-21)41-3)29(43-31)26-8-11-34-30(36-26)35-22-6-7-27(25(32)19-22)42-23-9-12-38(13-10-23)14-15-44(4,39)40/h6-8,11,16-19,23H,5,9-10,12-15H2,1-4H3,(H,33,37)(H,34,35,36)
• InChIKey: MUFVFBKBYGPHMU-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 118.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	640.81
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine?

The IUPAC name of N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine (CID 87361747) is N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine.

What is the SMILES notation for N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine?

The canonical SMILES for N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine is CCNc1nc(-c2cc(C)cc(OC)c2)c(-c2ccnc(Nc3ccc(OC4CCN(CCS(C)(=O)=O)CC4)c(F)c3)n2)s1.

What is the InChIKey of N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine?

The InChIKey is MUFVFBKBYGPHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN6O4S2/c1-5-33-31-37-28(21-16-20(2)17-24(18-21)41-3)29(43-31)26-8-11-34-30(36-26)35-22-6-7-27(25(32)19-22)42-23-9-12-38(13-10-23)14-15-44(4,39)40/h6-8,11,16-19,23H,5,9-10,12-15H2,1-4H3,(H,33,37)(H,34,35,36).

What are the key properties of N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine?

N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine has a molecular weight of 640.81 g/mol, XLogP of 5.79, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-5-[2-[3-fluoro-4-[1-(2-methylsulfonylethyl)piperidin-4-yl]oxyanilino]pyrimidin-4-yl]-4-(3-methoxy-5-methylphenyl)-1,3-thiazol-2-amine is sourced from PubChem (CID 87361747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).